Hypocriol D
| Internal ID | e758ffc4-7067-4339-9031-3d6faa8a33ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,2R,3R,4R,7R,8S,10R,11R)-2,11-dihydroxy-3-[[(4S,5R,7S)-7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl]oxy]-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate |
| SMILES (Canonical) | CC1CC(C2C(CC3(C2(C1C(C3OC4C5(CC(C6=C5C(=C(C=C6)C)C(O4)OC)(C)C)C)O)O)C)(C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H]([C@@H]([C@]3(CC2(C)C)C)O[C@H]4[C@]5(CC(C6=C5C(=C(C=C6)C)[C@H](O4)OC)(C)C)C)O)O)OC(=O)C |
| InChI | InChI=1S/C33H48O7/c1-16-11-12-19-23-21(16)27(37-10)40-28(31(23,8)14-29(19,4)5)39-26-24(35)22-17(2)13-20(38-18(3)34)25-30(6,7)15-32(26,9)33(22,25)36/h11-12,17,20,22,24-28,35-36H,13-15H2,1-10H3/t17-,20+,22-,24-,25+,26+,27+,28-,31+,32-,33-/m1/s1 |
| InChI Key | PBKZIJVPGCDCOR-CTTWNACISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H48O7 |
| Molecular Weight | 556.70 g/mol |
| Exact Mass | 556.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL3946742 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8657 | 86.57% |
| Caco-2 | - | 0.7274 | 72.74% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6416 | 64.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8445 | 84.45% |
| OATP1B3 inhibitior | + | 0.8926 | 89.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8891 | 88.91% |
| P-glycoprotein inhibitior | + | 0.7045 | 70.45% |
| P-glycoprotein substrate | + | 0.6980 | 69.80% |
| CYP3A4 substrate | + | 0.7328 | 73.28% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.7312 | 73.12% |
| CYP2C9 inhibition | - | 0.7541 | 75.41% |
| CYP2C19 inhibition | - | 0.7294 | 72.94% |
| CYP2D6 inhibition | - | 0.8437 | 84.37% |
| CYP1A2 inhibition | + | 0.5802 | 58.02% |
| CYP2C8 inhibition | + | 0.6682 | 66.82% |
| CYP inhibitory promiscuity | - | 0.8077 | 80.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5985 | 59.85% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9076 | 90.76% |
| Skin irritation | - | 0.7544 | 75.44% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3868 | 38.68% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6698 | 66.98% |
| skin sensitisation | - | 0.8648 | 86.48% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7734 | 77.34% |
| Acute Oral Toxicity (c) | III | 0.3740 | 37.40% |
| Estrogen receptor binding | + | 0.8082 | 80.82% |
| Androgen receptor binding | + | 0.7286 | 72.86% |
| Thyroid receptor binding | + | 0.5938 | 59.38% |
| Glucocorticoid receptor binding | + | 0.7192 | 71.92% |
| Aromatase binding | + | 0.7371 | 73.71% |
| PPAR gamma | + | 0.7125 | 71.25% |
| Honey bee toxicity | - | 0.7612 | 76.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9135 | 91.35% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.29% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.83% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.63% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.36% | 85.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.31% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.05% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.65% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.03% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.77% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.17% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.61% | 92.94% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.93% | 96.39% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.63% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.62% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 82.78% | 97.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.55% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.23% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.05% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.04% | 82.38% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.99% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 134148216 |
| LOTUS | LTS0151766 |
| wikiData | Q105205247 |